4-ethyl-2-methyl-6-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidine

• ChemBase编号: 775555
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(c1nc(nc(c1)CC)C)C2
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H21N5/c1-3-15-11-18(21-13(2)20-15)24-10-9-16-17(12-24)23-19(22-16)14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: BPQCFCGIRXJTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-6-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidine
• IUPAC传统名: 4-ethyl-2-methyl-6-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidine
• 别名: 5-(6-ethyl-2-methylpyrimidin-4-yl)-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.247549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9400909
• LogD (pH = 7.4): 3.6118088
• Log P: 3.7198384
• 摩尔折射率: 106.7515 cm^3
• 极化性: 36.439514 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.02
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3